2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid

C10H11N3O5 — CID 43445668

IUPAC2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
SMILESCN(C(=O)NCC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5/c1-12(10(16)11-6-9(14)15)7-2-4-8(5-3-7)13(17)18/h2-5H,6H2,1H3,(H,11,16)(H,14,15)
InChIKeyLXHSNLMUNNQRFK-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.83
Rot. Bonds4

About 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid

2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid (PubChem CID 43445668) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
PubChem CID43445668
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
SMILESCN(C(=O)NCC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5/c1-12(10(16)11-6-9(14)15)7-2-4-8(5-3-7)13(17)18/h2-5H,6H2,1H3,(H,11,16)(H,14,15)
InChIKeyLXHSNLMUNNQRFK-UHFFFAOYSA-N
XLogP0.83
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
5-chloro-N-methyl-N-(4-nitrophenyl)pentanamide
CID 28971596
3,5-dibromo-N-methyl-N-(4-nitrophenyl)benzamide
CID 103910103
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
3-bromo-N-methyl-N-(4-nitrophenyl)thiophene-2-carboxamide
CID 60778208
N-methyl-N-(4-nitrophenyl)octanamide
CID 71368131
5-bromo-N-methyl-N-(4-nitrophenyl)pentanamide
CID 107907357
bis(4-nitrophenyl)carbamic acid
CID 20515803

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid (CID 43445668) is 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid is CN(C(=O)NCC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid?
The InChIKey is LXHSNLMUNNQRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-12(10(16)11-6-9(14)15)7-2-4-8(5-3-7)13(17)18/h2-5H,6H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid?
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid has a molecular weight of 253.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 43445668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).